Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 357 | |
|---|---|---|
| Name: | N,N-Diethylacetamide | |
| Description: | Name changed to match CAS, was Diethylacetamide. | |
| Labels: | Training | |
| CAS: | 685-91-6 | |
| InChi Code: | InChI=1/C6H13NO/c1-4-7(5-2)6(3)8/h4-5H2,1-3H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 0.82 |
Eq1: Best externally predictive model (Training set) |
| 0.95 |
Eq2: Full model, including all data (Training set) |
| 0.99 |
Tab2-9: Correlation with logKow (Training set) |
| 1.15 |
Tab2-10: Correlation with logSw (Training set) |
| 0.74 |
Tab2-11: logKow and aromaticity (Training set) |
| 0.97 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9020459 | US EPA CompTox Dashboard |